CID 6320065

Chembl330821

Structural Information

Molecular Formula
C28H42N8O10
SMILES
C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CN2C(=C(N=N2)C(=O)OC)C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C28H42N8O10/c1-13(2)10-19(32-16(5)37)26(42)31-14(3)23(39)30-15(4)24(40)33-18(11-17-8-9-29-25(17)41)20(38)12-36-22(28(44)46-7)21(34-35-36)27(43)45-6/h13-15,17-19H,8-12H2,1-7H3,(H,29,41)(H,30,39)(H,31,42)(H,32,37)(H,33,40)/t14-,15-,17-,18-,19-/m0/s1
InChIKey
ORPCGUNFUAFTNG-FQQAFBJJSA-N
Compound name
dimethyl 1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl]triazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.30237 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.30965 240.4
[M+Na]+ 673.29159 238.9
[M-H]- 649.29509 239.2
[M+NH4]+ 668.33619 240.8
[M+K]+ 689.26553 234.4
[M+H-H2O]+ 633.29963 218.8
[M+HCOO]- 695.30057 242.0
[M+CH3COO]- 709.31622 278.2
[M+Na-2H]- 671.27704 255.6
[M]+ 650.30182 266.6
[M]- 650.30292 266.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.